71 lines
4.8 KiB
Plaintext
71 lines
4.8 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoQuench_76.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 76 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 50
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main_MD> Size of nv and nvoiz: 76 7600
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main_MD> Size of nv and nvoiz: 76 7600
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 76
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 1.1247478670624688E-002 2.9984054817516815E-003 7.4018861304494601E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27242681583874839 0.32405016685075322 0.30997979624761723 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6488297939666512E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.90405 1.48158 -1.06299
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force_rgl> df(natom) 0.26451 0.59947 0.75277
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preparo> THERMALIZATION PROCESS AT 1152.1480799665874
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -166.14611053437145 12.595958783198457 -178.74206931756990 6.8413177048574426E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for quenching
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.99740 0.62405 -0.75053
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force_rgl> df(natom) 2.21255 2.12678 2.03314
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -166.1463635 -180.8540408 14.7076773 -166.1378267 3.2361 1230.6199
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10.0000 -166.1418074 -178.3290106 12.1872031 -166.1380587 3.2361 1249.1871
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15.0000 -166.1313296 -177.5791597 11.4478301 -166.1377585 3.2361 1242.7720
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20.0000 -166.1472879 -179.2219616 13.0746738 -166.1379131 3.2361 1222.4900
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25.0000 -166.1352584 -177.7126818 11.5774234 -166.1378657 3.2361 1219.6870
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30.0000 -166.1404419 -178.2398746 12.0994327 -166.1379222 3.2361 1215.6992
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35.0000 -166.1355515 -179.3919874 13.2564359 -166.1380616 3.2361 1235.9390
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40.0000 -166.1318628 -177.1151837 10.9833209 -166.1382310 3.2360 1234.2027
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45.0000 -166.1350111 -177.0094916 10.8744805 -166.1384937 3.2360 1263.5627
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50.0000 -166.1284171 -176.7360516 10.6076345 -166.1378126 3.2361 1199.0572
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55.0000 -194.7686767 -194.7706682 0.0019915 -193.1134837 1.7326 23.7588
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60.0000 -195.3832605 -195.3849071 0.0016467 -195.0510944 1.6246 1.1778
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65.0000 -195.4074928 -195.4075075 0.0000147 -195.4035306 1.6050 0.0353
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70.0000 -195.4078762 -195.4078777 0.0000016 -195.4077461 1.6047 0.0006
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75.0000 -195.4079158 -195.4079159 0.0000001 -195.4079036 1.6047 0.0001
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80.0000 -195.4079185 -195.4079185 0.0000000 -195.4079177 1.6047 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -195.40791846770779 9.0084164468103238E-007
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